3,4-Dihydro-4-Oxo-3-[[5-(Trifluoromethyl)-2-Benzothiazolyl]Methyl]-1-Phthalazineacetic Acid

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Properties Simple | Detailed

Formula C19H13F3N3O3S+
IUPAC Name 2-[4-oxo-3-[[5-(trifluoromethyl)-6h-1,3-benzothiazol-3-ium-6-id-2-yl]methyl]phthalazin-1-yl]acetic acid
Molecular Mass 420.385 g·mol−1
Heat of Formation -773.8 ± 16.7 kJ·mol−1
Dipole Moment 8.20 ± 1.08 D
Volume 431.46 Å 3
Surface Area 372.34 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • 1-phthalazineacetic acid, 3,4-dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-
  • 2-[4-keto-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
  • 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1-phthalazinyl]acetic acid
  • 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]ethanoic acid
  • 3,4-dihydro-4-oxo-3-((5-(trifluoromethyl)-2-benzothiazolyl)methyl)-1-phthalazineacetic acid
  • 3,4-dihydro-4-oxo-3-((5-trifluoromethyl-2-benzothiazolyl)methyl)-1-phthalazine acetic acid
  • cp 73850
  • d02328
  • xedia
  • zopolrestat (usan)
CAS Number(s)
  • 110703-94-1
InChIKey BCSVCWVQNOXFGL-UHFFFAOYSA-N
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